3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 517838
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C20H20N2O2/c1-13-7-8-16-14(2)19(24-18(16)11-13)20(23)22-10-4-6-17(22)15-5-3-9-21-12-15/h3,5,7-9,11-12,17H,4,6,10H2,1-2H3
• InChIKey: VYHODLKFRMQPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]pyridine
• Synonyms: 3-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2809856
• LogD (pH = 7.4): 3.3486178
• Log P: 3.3495708
• Molar Refractivity: 93.3977 cm^3
• Polarizability: 36.411045 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -1.9
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2